2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 485738
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(c1c(CN(CCOc2c(cc(cc2)C)C)C)cccc1)O
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C19H23NO3/c1-14-8-9-18(15(2)12-14)23-11-10-20(3)13-16-6-4-5-7-17(16)19(21)22/h4-9,12H,10-11,13H2,1-3H3,(H,21,22)
• InChIKey: UGASTASUHVVFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)benzoic acid
• 别名: 2-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2702222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5122019
• LogD (pH = 7.4): 1.5008545
• Log P: 1.5132713
• 摩尔折射率: 92.4915 cm^3
• 极化性: 35.341995 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7